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ENAMINE-ZINC03417740

 MMsINC code: MMs01429989
Type: Neutral
Formula: C19H24N4O3+2
SMILES:   O1c2cc(NC(=O)C([NH+]3CCN(CC3)c3[nH+]cccc3)C)ccc2OC1
InChI:   InChI=1/C19H22N4O3/c1-14(19(24)21-15-5-6-16-17(12-15)26-13-25-16)22-8-10-23(11-9-22)18-4-2-3-7-20-18/h2-7,12,14H,8-11,13H2,1H3,(H,21,24)/p+2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -2.6421  SlogP: -0.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427658  Sterimol/B1: 2.15955  Sterimol/B2: 3.2116  Sterimol/B3: 3.65401
  Sterimol/B4: 7.66427  Sterimol/L: 20.5114 
 
 Surface and Volume Properties
  Accessible surface: 626.219  Positive charged surface: 459.157  Negative charged surface: 167.062  Volume: 345.75
  Hydrophobic surface: 461.896  Hydrophilic surface: 164.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01429991
ENAMINE-ZINC03417740


MMs01429990
ENAMINE-ZINC03417740